[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate

C34H46N2O4 — CID 85261623

IUPAC[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
SMILESCNC(C)C1C(OC(C)=O)CC2(C)C3CCC4C(=CC3=CCC12C)CCC(NC(=O)c1ccccc1)C4(C)C=O
InChIInChI=1S/C34H46N2O4/c1-21(35-6)30-28(40-22(2)38)19-34(5)27-14-13-26-24(18-25(27)16-17-33(30,34)4)12-15-29(32(26,3)20-37)36-31(39)23-10-8-7-9-11-23/h7-11,16,18,20-21,26-30,35H,12-15,17,19H2,1-6H3,(H,36,39)
InChIKeySDNUQXYEIKHCSC-UHFFFAOYSA-N
MW546.75 g/mol
LogP5.64
Rot. Bonds6

About [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate

[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate (PubChem CID 85261623) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate.

Molecular Properties

Compound Name[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
PubChem CID85261623
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Name[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
SMILESCNC(C)C1C(OC(C)=O)CC2(C)C3CCC4C(=CC3=CCC12C)CCC(NC(=O)c1ccccc1)C4(C)C=O
InChIInChI=1S/C34H46N2O4/c1-21(35-6)30-28(40-22(2)38)19-34(5)27-14-13-26-24(18-25(27)16-17-33(30,34)4)12-15-29(32(26,3)20-37)36-31(39)23-10-8-7-9-11-23/h7-11,16,18,20-21,26-30,35H,12-15,17,19H2,1-6H3,(H,36,39)
InChIKeySDNUQXYEIKHCSC-UHFFFAOYSA-N
XLogP5.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The IUPAC name of [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate (CID 85261623) is [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate.
What is the SMILES notation for [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The canonical SMILES for [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate is CNC(C)C1C(OC(C)=O)CC2(C)C3CCC4C(=CC3=CCC12C)CCC(NC(=O)c1ccccc1)C4(C)C=O.
What is the InChIKey of [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The InChIKey is SDNUQXYEIKHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-21(35-6)30-28(40-22(2)38)19-34(5)27-14-13-26-24(18-25(27)16-17-33(30,34)4)12-15-29(32(26,3)20-37)36-31(39)23-10-8-7-9-11-23/h7-11,16,18,20-21,26-30,35H,12-15,17,19H2,1-6H3,(H,36,39).
What are the key properties of [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate has a molecular weight of 546.75 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate is sourced from PubChem (CID 85261623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).